SCS-C001172
tricycloalternarene 18c
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Prenyl quinone meroterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Alternaria alternata
(marine-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
Alternaria alternata
Qinzhou
DOI:
10.1007/s10600-021-03495-8
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
348.4 Da
Threshold ≤ 500
ALogP
3.07
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O5
Molecular Weight:
348.4000 Da
SMILES:
COC(=O)CCC(C)C1=CC[C@]2(C)OC3=C(C[C@@]12C)C(=O)[C@@H](O)CC3
InChIKey:
ZBDLSQUIACVFRB-JCHUOOKBSA-N
InChI:
InChI=1S/C20H28O5/c1-12(5-8-17(22)24-4)14-9-10-20(3)19(14,2)11-13-16(25-20)7-6-15(21)18(13)23/h9,12,15,21H,5-8,10-11H2,1-4H3/t12?,15-,19-,20-/m0/s1
Calculated Properties
ALogP:
3.069 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001172
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Prenyl quinone meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.